Chemical Physics Impact最新文献_第2页

DFT-guided engineering of hydroxylated Ti₃C₂Tₓ MXene for efficient arsenic removal and electrochemical monitoring in vietnamese groundwater dft指导下羟基化Ti₃C₂TₓMXene工程在越南地下水中高效除砷及电化学监测

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-17 DOI: 10.1016/j.chphi.2025.100993

Vu Thi Hoa

Arsenic contamination in Vietnamese groundwater threatens millions, with concentrations frequently exceeding 600 μg/L in the Mekong and Red River Deltas. Herein, we report the rational design of a hydroxyl‑enriched two-dimensional Ti₃C₂(OH)₂ MXene nano-assembly that simultaneously achieves ultrahigh arsenic adsorption and ultrasensitive electrochemical detection. Advanced DFT calculations incorporating implicit (PCM) and explicit (AIMD) solvation reveal that surface −OH groups drive the spontaneous formation of highly ordered, self-assembled bidentate arsenate monolayers through a supramolecular-like recognition motif, delivering the strongest aqueous-phase binding energy (−2.15 eV for As(V)) among all terminations (−O, −F) via 0.34 e⁻ interfacial charge transfer and a pronounced 0.32 eV work-function shift. These atomically engineered surface nano-assemblies translate into exceptional experimental performance: adsorption capacities of 58.3 mg/g (As(V)) and 41.7 mg/g (As(III)), ultra-fast kinetics (<30 min), wide pH tolerance (4–9), and robust selectivity in complex natural matrices. The same material enables portable electrochemical sensing with a 1.8 μg/L limit of detection and <5 % deviation from ICP-MS across real Vietnamese groundwater samples. A 60-day decentralized household pilot in An Giang province consistently delivered effluent arsenic below 10 μg/L without electricity or chemicals. This work establishes hydroxylated Ti₃C₂Tₓ MXene as a powerful dual-functional 2D nano-assembly platform, bridging molecular-level supramolecular design with field-deployable arsenic mitigation in resource-limited regions.

越南地下水中的砷污染威胁着数百万人的生命，湄公河和红河三角洲的砷浓度经常超过600 μg/L。本文报道了一种富羟基的二维Ti₃C₂（OH）₂MXene纳米组件的合理设计，该组件同时实现了超高砷吸附和超灵敏的电化学检测。结合隐式（PCM）和显式（AIMD）溶剂化的高级DFT计算表明，表面- OH基团通过超分子样识别基序驱动高度有序、自组装的双齿砷酸盐单分子层的自发形成，通过0.34 e的界面电荷转移和明显的0.32 eV的功函数转移，在所有末端（−O,−F）中提供最强的水相结合能（−2.15 eV为As(V)）。这些原子工程表面纳米组件转化为卓越的实验性能：吸附容量58.3 mg/g （As(V)）和41.7 mg/g (As(III))，超快动力学（<；30分钟），宽pH耐受性（4-9），在复杂的自然基质中具有强大的选择性。同样的材料可以实现便携式电化学传感，检测限为1.8 μg/L，与实际越南地下水样品的ICP-MS偏差为<； 5%。在安江省进行了为期60天的分散式家庭试点，在没有电力或化学品的情况下，污水中砷含量始终低于10 μg/L。这项工作建立了羟基化Ti₃C₂TₓMXene作为一个强大的双功能二维纳米组装平台，在资源有限的地区将分子水平的超分子设计与现场可部署的砷缓解联系起来。

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引用次数: 0

Physics-informed machine learning prediction of char mass evolution in the catalytic pyrolysis of polyetherimide/graphite nanocomposites 聚醚酰亚胺/石墨纳米复合材料催化热解过程中炭质量演化的物理信息机器学习预测

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-15 DOI: 10.1016/j.chphi.2025.100994

Masoud Salavati , Stanford White IV , Mohammed Majdoub , Mine G. Ucak-Astarlioglu , Ahmed Al-Ostaz , Samrat Choudhury , Sasan Nouranian

Carbonaceous structures can be produced via pyrolysis of polymeric precursors for applications in gas separation membranes, energy storage, flexible electronics, electromagnetic interference shielding foams, etc. Maximizing char yield is a primary objective, determined by precursor chemistry, composition, pyrolysis conditions, and kinetics. The complex, non-linear relationships among these factors favor machine learning (ML) for process design and optimization. A physics-informed, transformer-based ML model was developed to predict char mass evolution (thermal decomposition) of transition-metal-catalyzed polyetherimide (PEI)/graphite (Gr) nanocomposites from thermogravimetric analysis (TGA) data. The dataset included 38 formulations with varying Gr and catalyst (Fe, Ni, Co) contents, heating rates, and pyrolysis temperatures. Additional features captured Gr and catalyst structural and electronic properties (crystal system, d-orbital free electrons, lattice parameters, cohesive energy, carbide formation energy, electrical conductivity at 20 °C) and kinetic parameters from 2D/3D Avrami–Erofeev models (pre-exponential factor, activation energy). Data were split into “seen” catalysts (Fe, Ni) for training/validation and an “unseen” catalyst (Co) for testing. Hyperparameters and feature selection were optimized via the random forest method. The model achieved

R ²

> 0.98 on unseen data, accurately predicting TGA curves and kinetic trends. Experimental and ML-predicted curves showed close agreement, with successful extrapolation to Co-containing nanocomposites. This study integrates kinetics modeling with advanced ML to enhance prediction of pyrolysis behavior in polymer nanocomposites, providing a practical framework for developing carbonaceous materials with tailored properties.

通过热解聚合前驱体可以生产碳质结构，用于气体分离膜、储能、柔性电子、电磁干扰屏蔽泡沫等领域。最大限度地提高炭产量是主要目标，由前驱体化学、组成、热解条件和动力学决定。这些因素之间复杂的非线性关系有利于机器学习（ML）进行过程设计和优化。利用热重分析（TGA）数据，开发了一种基于变压器的物理模型，用于预测过渡金属催化聚醚酰亚胺(PEI)/石墨（Gr）纳米复合材料的炭质演化（热分解）。该数据集包括38种配方，它们具有不同的Gr和催化剂（Fe, Ni, Co）含量，加热速率和热解温度。其他特征包括Gr和催化剂的结构和电子特性（晶体系统、d轨道自由电子、晶格参数、结合能、碳化物形成能、20°C时的电导率）以及2D/3D Avrami-Erofeev模型的动力学参数（指前因子、活化能）。数据被分成用于训练/验证的“可见”催化剂（Fe, Ni）和用于测试的“未见”催化剂（Co）。采用随机森林方法对超参数和特征选择进行优化。该模型在未见数据上达到R²>； 0.98，准确预测了TGA曲线和动力学趋势。实验曲线和机器学习预测曲线显示出密切的一致性，并成功地外推到含钴纳米复合材料。该研究将动力学建模与先进的ML相结合，增强了聚合物纳米复合材料热解行为的预测，为开发具有定制性能的碳质材料提供了实用框架。

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引用次数: 0

Selenium-doped zirconium oxide nanoparticles as a promising electrode material for high-performance supercapacitors 硒掺杂氧化锆纳米颗粒作为高性能超级电容器极具前景的电极材料

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-15 DOI: 10.1016/j.chphi.2025.100991

Ephrald Jebishkumar H, Sumithraj Premkumar P

Selenium-doped zirconium oxide (ZrO₂:Se) nanoparticles were synthesized via a microwave-assisted solution combustion route to develop efficient materials for clean energy storage. Structural and morphological studies confirmed a tetragonal crystal structure with a nanocrystalline size of ∼14 nm, as observed from TEM analysis. XPS analysis confirmed the presence of selenium in mixed oxidation states (Se⁰/Se^2-, Se⁴⁺ and Se⁶⁺), predominantly existing as surface-adsorbed oxidized species forming Se–O–Zr linkages. Nitrogen adsorption isotherms revealed a high surface area, promoting enhanced electrochemical activity. Electrochemical investigations in 6 M KOH electrolyte demonstrated clear pseudocapacitive behavior, delivering a specific capacitance of 703 F g^-1 at 2 A g^-1, an energy density of 79.12 Wh kg^-1, and a power density of 2000 W kg^-1. The electrode exhibited good cycling stability, retaining approximately 83 % capacitance after 4000 cycles. These findings highlight that selenium incorporation improves electrical conductivity, ion transport, and surface redox activity, making selenium-doped zirconium oxide a promising electrode material for high-performance pseudocapacitor and sustainable energy storage applications.

采用微波辅助溶液燃烧的方法合成了硒掺杂氧化锆（ZrO2:Se）纳米颗粒，开发了高效的清洁储能材料。结构和形态学研究证实了一个四方晶体结构，纳米晶体尺寸为~ 14 nm，从TEM分析中观察到。XPS分析证实硒以混合氧化态（Se0/Se2-， Se4+和Se6+）存在，主要以表面吸附的氧化态存在，形成Se-O-Zr键。氮吸附等温线显示出高的表面积，促进了电化学活性的增强。在6 M KOH电解液中的电化学研究显示出明显的假电容行为，在2 a g-1时提供703 F -1的比电容，能量密度为79.12 Wh kg-1，功率密度为2000 W kg-1。该电极表现出良好的循环稳定性，在4000次循环后保持约83%的电容。这些发现突出表明，硒的掺入改善了电导率、离子传输和表面氧化还原活性，使硒掺杂氧化锆成为高性能伪电容器和可持续储能应用的有前途的电极材料。

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引用次数: 0

In Silico Design of Isoindolinone-Hydrazide Hybrid Compounds as Antiplasmodium Through Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Calculation 基于分子对接、分子动力学模拟和MM-PBSA计算的抗疟原虫异吲哚酮-肼杂化化合物的硅晶设计

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-12 DOI: 10.1016/j.chphi.2025.100990

Herlina Rasyid , Muhammad Idham Darussalam Mardjan , Maulidan Firdaus , Nur Asmi , Bahrun Bahrun

Malaria remains a major global health issue due to the emergence of drug-resistant Plasmodium falciparum. The discovery of new compounds targeting essential enzymes such as P. falciparum lactate dehydrogenase (PfLDH) and P. falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) is a potential strategy for the development of antimalarials. In this study, 30 Isoindolinone-Hydrazide hybrid compounds were designed and evaluated using in silico molecular docking, molecular dynamics simulations, and MM-PBSA analysis. The molecular docking showed that all compounds exhibited stronger interactions than the native ligands of each protein. In PfLDH, the top three compounds (1e, 1l, and 1t) showed binding energies ranging from -8.3 to -8.6 kcal/mol, more favorable than the native ligand (-5.7 kcal/mol). In PfDHFR-TS, compounds 1k and 1l have the best affinity with binding energies of -11.1 and -10.8 kcal/mol, better than the native ligand (-8.1 kcal/mol). Molecular dynamics simulations indicate that the 1l-PfLDH and 1k-PfDHFR-TS complex provides the best stability of protein interactions and structure, characterized by low Rg values, minimal RMSD fluctuations, and stable RMSF patterns in key residues. Physicochemical analysis confirms that all compounds comply with Lipinski's rules, supporting their candidacy as drug-like molecules.

Conclusions

This computational investigation identifies Isoindolinone-Hydrazide hybrids, particularly compounds 1l (for PfLDH) and 1k (for PfDHFR-TS), as promising in silico antimalarial inhibitor candidates. These findings provide a theoretical basis for future experimental validation to confirm their predicted antiplasmodial potential.

由于耐药恶性疟原虫的出现，疟疾仍然是一个主要的全球健康问题。发现针对恶性疟原虫乳酸脱氢酶（PfLDH）和恶性疟原虫二氢叶酸还原酶-胸苷酸合成酶（PfDHFR-TS）等必需酶的新化合物是开发抗疟药物的潜在策略。本研究设计了30个异吲哚啉-肼杂化化合物，并利用硅分子对接、分子动力学模拟和MM-PBSA分析对其进行了评价。分子对接表明，所有化合物都表现出比每种蛋白质的天然配体更强的相互作用。在PfLDH中，前3位化合物（1e、1l和1t）的结合能在-8.3 ~ -8.6 kcal/mol之间，比天然配体（-5.7 kcal/mol）更有利。在PfDHFR-TS中，化合物1k和1l的亲和力最佳，结合能分别为-11.1和-10.8 kcal/mol，优于天然配体（-8.1 kcal/mol）。分子动力学模拟表明，1l-PfLDH和1k-PfDHFR-TS复合物具有较低的Rg值、最小的RMSD波动和稳定的关键残基RMSF模式，具有最佳的蛋白相互作用和结构稳定性。物理化学分析证实，所有化合物都符合利平斯基的规则，支持它们作为类药物分子的候选资格。本计算研究确定了异吲哚啉-肼杂合体，特别是化合物1l（用于pffldh）和1k（用于PfDHFR-TS），是有希望的硅抗疟疾抑制剂候选物。这些发现为未来的实验验证提供了理论基础，以证实其预测的抗疟原虫潜力。

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引用次数: 0

Artificial Intelligence-Based Applications in Perovskite Photovoltaic Cells 人工智能在钙钛矿光伏电池中的应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-11 DOI: 10.1016/j.chphi.2025.100988

Usman Mohammed Saidu , Monika Srivastava , Abubakar Sadiq Umar , Serguei V. Savilov , Markas Diantoro

Perovskites have proved themselves to be the champion material in terms of producing highly efficient solar cells. But due to their instability in ambient condition and toxicity of lead the commercialization of perovskite solar cells has not possible till date. The usage of Artificial Intelligence and Machine learning in photovoltaics have paved new ways which leads to formation of new perovskite compositions and materials, optimized deposition techniques and also the predicted performance of the device. A descriptive review of the research in optimization of the perovskites for its application in solar cells and the various Artificial Intelligence and machine learning models used for these prediction studies has been described here.

钙钛矿已被证明是生产高效太阳能电池的首选材料。但由于其在环境条件下的不稳定性和铅的毒性，钙钛矿太阳能电池的商业化迄今尚未实现。人工智能和机器学习在光伏发电中的应用为形成新的钙钛矿成分和材料、优化沉积技术以及预测设备性能铺平了新的道路。本文描述了钙钛矿在太阳能电池中应用的优化研究以及用于这些预测研究的各种人工智能和机器学习模型。

引用次数: 0

Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage 章鱼胺类神经递质与BN纳米笼相互作用的理论研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-11 DOI: 10.1016/j.chphi.2025.100989

Tarun Yadav , Ehsan Shakerzadeh , Vetrivelan Vaithiyanathan , Vaibhav Jaiswal , Dileep Kumar Gupta , Anchit Modi , Pradeep Kumar

The present investigation addresses the adsorptive response of octopamine neurotransmitter onto the surface of B₁₂N₁₂ nanocage with density functional theory (DFT) at B3LYP/6–311G(d,p) level of theory. Accordingly, the adsorption behaviour and electronic properties such as HOMO and LUMO energies, chemical potential, Fermi energy, and work function have been explored. The calculations consequences three possible configuration of octopamine@B₁₂N₁₂ nanohybrid offering configuration-(a) as the most favourable configuration with the adsorption energy value of -33.52 kcal/mol. The natural bond orbital (NBO) assessment revealed a charge transfer of 0.382

| e |

from octopamine to B₁₂N₁₂ nanocage, indicating the charge transfer direction from drug to cage. Also, the energy gap of considered nanocage shows reduction by 14% upon interaction with octopamine neurotransmitter. The influence of aqueous medium on the adsorption energy and electronic properties have been also considered.

本研究采用密度泛函理论（DFT）在B3LYP/ 6-311G （d,p）理论水平上研究了章鱼胺类神经递质在B12N12纳米笼表面的吸附反应。据此，研究了吸附行为和电子性质，如HOMO和LUMO能、化学势、费米能和功函数。计算得出octopamine@B12N12纳米杂化物的三种可能构型，其中构型-(a)为最优构型，吸附能值为-33.52 kcal/mol。自然键轨道（NBO）评价显示，章鱼胺向纳米笼的电荷转移量为0.382|e|，表明了药物向纳米笼的电荷转移方向。此外，与章鱼胺神经递质相互作用后，所考虑的纳米笼的能量缺口减少了14%。同时考虑了水介质对吸附能和电子性能的影响。

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引用次数: 0

Application of chemoinformatics and molecular simulations in lead optimization targeting A549 cell proliferation for lung cancer therapy 化学信息学和分子模拟在靶向A549细胞增殖的肺癌治疗先导优化中的应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-08 DOI: 10.1016/j.chphi.2025.100984

Rahul D. Jawarkar , Rachana Gautre , Shreya Dhakulkar , Abdul Samad , Umang Shah , Prashant K. Deshmukh , Sami AL Hussain , Magdi E.A. Zaki

This study reports the development and validation of a statistically robust Quantitative Structure–Activity Relationship (QSAR) model for predicting the antiproliferative activity of small-molecule compounds against the A549 human lung carcinoma cell line. The work outlines a systematic approach for constructing and evaluating a predictive QSAR framework that identifies key structural determinants governing cytotoxic efficacy. A curated dataset underwent rigorous preprocessing to eliminate redundant entries, salts, and non-human bioassay data, followed by conversion of IC₅₀ values to pIC₅₀ to ensure data uniformity. Molecular descriptors were computed using PyDescriptor and subsequently refined via both objective and subjective feature selection protocols implemented in QSARINS 2.2.4, resulting in the identification of eight optimal descriptors contributing to model performance. Among these, the most significant; com_spChyd_6A, com_Chyd_9A, fOringN3B, and n_sp3C_2B exhibited strong positive correlations with biological activity. These descriptors indicate that sp-hybridized hydrophobic carbon atoms near the molecular center of mass, increased overall hydrophobicity, and appropriately positioned nitrogen atoms enhance membrane permeability and receptor-binding affinity. In contrast, descriptors such as fNH₂B, fsp₂CnotringO₁B, and fspCC₅B were negatively correlated with activity, likely due to steric hindrance, diminished lipophilicity, and suboptimal electronic configurations. Mechanistic validation through matched molecular pair analysis confirmed the interpretability and chemical relevance of the selected descriptors, reinforcing the model’s internal consistency within its defined applicability domain. Residual diagnostics, along with Williams and Insubria plots, further validated the model’s statistical integrity, revealing minimal overfitting and a well-constrained applicability boundary. Collectively, these findings underscore the reliability and translational potential of the QSAR model as a rational design tool to guide future development of potent A549 inhibitors by emphasizing favorable structural motifs and excluding deleterious molecular features.

本研究报道了一个统计上稳健的定量构效关系（QSAR）模型的建立和验证，该模型用于预测小分子化合物对人肺癌A549细胞系的抗增殖活性。该工作概述了构建和评估预测QSAR框架的系统方法，该框架确定了控制细胞毒性功效的关键结构决定因素。精心整理的数据集经过严格的预处理，以消除冗余条目，盐和非人类生物测定数据，然后将IC₅0值转换为pIC₅0，以确保数据的一致性。使用PyDescriptor计算分子描述符，随后通过QSARINS 2.2.4中实现的客观和主观特征选择协议进行细化，最终确定了8个对模型性能有贡献的最佳描述符。其中，最重要的；com_spChyd_6A、com_Chyd_9A、fOringN3B和n_sp3C_2B与生物活性呈正相关。这些描述符表明sp杂化的疏水碳原子靠近分子质量中心，增加了整体疏水性，适当定位的氮原子增强了膜的渗透性和受体结合亲和力。相比之下，fNH₂B， fsp₂CnotringO₁B和fspCC₅B等描述符与活性呈负相关，可能是由于位阻，亲脂性降低和次优电子构型。通过匹配分子对分析的机制验证证实了所选描述符的可解释性和化学相关性，加强了模型在其定义的适用范围内的内部一致性。残差诊断以及Williams和Insubria图进一步验证了模型的统计完整性，揭示了最小的过拟合和良好约束的适用性边界。总的来说，这些发现强调了QSAR模型的可靠性和转化潜力，通过强调有利的结构基序和排除有害的分子特征，QSAR模型作为一种合理的设计工具，指导未来有效的A549抑制剂的开发。

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引用次数: 0

Exploring the Role of Metal Oxide Heterostructures for Next-Generation Gas Sensors: A Focus on NH3, H2S and NO2 gases 探索金属氧化物异质结构在下一代气体传感器中的作用：以NH3、H2S和NO2气体为重点

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-03 DOI: 10.1016/j.chphi.2025.100986

Santosh Kumar , Akula Umamaheswara Rao , Amit Kumar Chawla , Shikha Awasthi , Ratnesh K Pandey

Metal oxide semiconductor-based gas sensors have attracted widespread attention for the detection of toxic gases such as ammonia, hydrogen sulfide and nitrogen dioxide due to their simplicity, cost-effectiveness and sensitivity. This review presents a comprehensive analysis of recent advancements in SnO₂, WO₃ and ZnO based nanocomposites, emphasizing their structural modifications, heterojunction engineering, synthesis strategies and gas sensing mechanisms. Particular focus is given to heterojunction formation (like n-n, p–n, and p-p) which improves charge separation and modulates resistance, thereby enhancing sensor response. The integration of hierarchical nanostructures such as nanoflowers, nanotubes and hollow microspheres significantly improve surface-to-volume ratio, gas diffusion and active site availability. Doping with noble metals (such as Ag, Pt) and mixed-valence oxides (e.g., CeO₂, FeCo₂O₄) further enhances sensitivity and environmental stability. Finally, this review identifies the most effective material combinations for the selective detection of the studied gases. This review also discusses the critical role of fabrication techniques such as sol-gel, hydrothermal, and electrospinning in tailoring morphology and performance. Challenges related to selectivity, humidity interference, long-term stability and scalability are addressed. This work aims to guide the design and optimization of next-generation gas sensors with improved sensitivity, selectivity and reliability for environmental and industrial applications.

基于金属氧化物半导体的气体传感器由于其简单、成本效益和灵敏度高，在检测氨、硫化氢和二氧化氮等有毒气体方面引起了广泛的关注。本文综述了近年来SnO2、WO3和ZnO纳米复合材料的研究进展，重点介绍了它们的结构修饰、异质结工程、合成策略和气敏机理。特别关注异质结的形成（如n-n， p-n和p-p），它可以改善电荷分离和调制电阻，从而增强传感器响应。纳米花、纳米管和空心微球等分层纳米结构的集成显著提高了表面体积比、气体扩散和活性位点利用率。贵金属（如Ag、Pt）和混合价氧化物（如CeO2、FeCo2O4）的掺杂进一步提高了灵敏度和环境稳定性。最后，本综述确定了选择性检测所研究气体的最有效的材料组合。本文还讨论了溶胶-凝胶、水热和静电纺丝等制造技术在裁剪形貌和性能方面的关键作用。解决了与选择性、湿度干扰、长期稳定性和可扩展性相关的挑战。这项工作旨在指导下一代气体传感器的设计和优化，提高环境和工业应用的灵敏度、选择性和可靠性。

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引用次数: 0

Evolution of surface architectures in sol-gel spin coated multilayered ZnO thin films 溶胶-凝胶自旋涂覆多层ZnO薄膜表面结构的演变

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 DOI: 10.1016/j.chphi.2025.100974

Mahesh Malpani , Saikat Chattopadhyay , R.D.K. Misra , Kamakhya Prakash Misra

Multilayered zinc oxide (ZnO) thin films were successfully deposited by spin coating technique on glass substrates. The number of layers were kept as 5, 10, 15, 20, 25, and 30 and their structural, morphological, elemental, and optical properties were studied. X-ray diffraction (XRD) study confirmed the wurtzite phase. The calculations revealed that the anion-cation bond length increased from 3.79 to 3.91 Å with number of layers. The crystallite size was ∼7–8 nm. Scanning electron microscope (SEM) indicated small cuboidal structure on the surface which led to clustered particles and eventually into a rod-like structures, with the increase in the number of layers. Energy-dispersive X-ray spectroscopy (EDX) revealed information on the elemental composition in which the content of Zn was increased monotonically from 5.5 to 9.9 at.% with increase in layers. Chemical bonds and functional groups were identified using Fourier transform infrared (FTIR) spectroscopy. Additionally, measurements of optical contact angles were performed to evaluate the ZnO thin films' surface wettability which showed that all the thin films were hydrophilic. Comprehensive evolution of properties indicated that spin-coated ZnO thin films can lead to variety of surface architectures, with potential for optical ability.

采用自旋镀膜技术成功地在玻璃衬底上沉积了多层氧化锌薄膜。层数分别为5层、10层、15层、20层、25层和30层，并研究其结构、形态、元素和光学性质。x射线衍射（XRD）研究证实了纤锌矿相。计算结果表明，随着层数的增加，阴离子-正离子键长从3.79增加到3.91 Å。晶体尺寸为~ 7 ~ 8 nm。扫描电子显微镜（SEM）显示，随着层数的增加，表面的小立方结构导致颗粒聚集，最终形成棒状结构。能量色散x射线光谱（EDX）显示了元素组成的信息，其中Zn的含量从5.5 at单调增加到9.9 at。%，随着层数的增加。利用傅里叶变换红外光谱（FTIR）鉴定了化学键和官能团。此外，通过光学接触角的测量来评估ZnO薄膜的表面润湿性，结果表明所有薄膜都是亲水的。综合性能的演变表明，自旋涂覆ZnO薄膜可以导致多种表面结构，具有光学能力的潜力。

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引用次数: 0

DFT, MM and ADMET integrated computations on a naturally occurring biomolecule (Luteolin-7-O-β-d-glucoside) and its interaction with various protein-receptors reveal its phase-dependent nonlinear optical and multifunctional drug activity DFT、MM和ADMET对天然存在的生物分子（木犀草素-7- o -β-d-葡萄糖苷）及其与多种蛋白质受体的相互作用进行了综合计算，揭示了其相依赖的非线性光学和多功能药物活性

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 DOI: 10.1016/j.chphi.2025.100978

Ryan John Laverne , Anjali Sharma , Abha , Aman Tiwari , Sudheesh K. Shukla , Penny P. Govender , Ashok Kumar Mishra

This study presents a comprehensive computational investigation of Luteolin-7-O-β-d-glucoside, a flavonoid glycoside isolated from Cucumis sativus L. (cucumber) seeds, using integrated density functional theory (DFT), molecular mechanics (MM), and ADMET analysis. DFT calculations at the B3LYP/6–31+G(d,p) level are performed to analyze spectroscopic properties (IR, NMR, UV–Visible), nonlinear optical characteristics, frontier molecular orbitals, molecular electrostatic potential surface and thermodynamic parameters. The optimized structure exhibited 150 vibrational modes with no imaginary frequencies. IR and NMR spectra for the titled molecule show good agreement between calculated and experimental spectroscopic data. UV–vis spectrum is reported, and its analysis revealed maximum absorption at 357.50 nm with a transition energy of 3.47 eV and oscillator strength 0.433. Electronic structure analysis demonstrates a narrow HOMO-LUMO gap (0.146 au), indicating high chemical reactivity and charge-transfer capacity. Remarkable phase-dependent NLO characteristics are observed, with first-order hyperpolarizability values 70 times higher than that of the reference molecule urea in the gas phase and 206 times higher in ethanol solution. Molecular docking studies against seven physiologically relevant proteins reveal strong binding affinities and optimal interaction against hepatitis B viral capsid with final intermolecular energy of −13.53 kcal/mol and binding free energy of −10.25 kcal/mol at 30 nM inhibition constant. ADMET analysis indicates favourable safety profiles with moderate bioavailability. The integrated computational approach demonstrates that Luteolin-7-O-β-d-glucoside may be explored as a potential multifunctional drug candidate for hepatitis B, Alzheimer's disease, cancer, type 2 Diabetes and other metabolic diseases, along with nonlinear optical applications that dominate in the liquid phase.

本研究利用集成密度泛函理论（DFT）、分子力学（MM）和ADMET分析对从黄瓜种子中分离的黄酮类苷木犀草素-7- o -β-d-葡萄糖苷进行了全面的计算研究。在B3LYP/ 6-31 +G（d,p）水平上进行DFT计算，分析光谱性质（IR、NMR、uv -可见光）、非线性光学特性、前沿分子轨道、分子静电势面和热力学参数。优化后的结构有150种振型，无虚频率。所得分子的红外和核磁共振光谱计算值与实验值吻合较好。紫外可见光谱分析表明，该材料在357.50 nm处最大吸收，跃迁能为3.47 eV，振荡强度为0.433。电子结构分析表明，HOMO-LUMO隙窄（0.146 au），表明具有较高的化学反应性和电荷转移能力。观察到显著的相依赖性NLO特性，其一阶超极化率值在气相中比参考分子尿素高70倍，在乙醇溶液中比参考分子高206倍。与7种生理相关蛋白的分子对接研究表明，在30 nM抑制常数下，该蛋白与乙型肝炎病毒衣壳具有较强的结合亲和力和最佳的相互作用，最终分子间能为- 13.53 kcal/mol，结合自由能为- 10.25 kcal/mol。ADMET分析显示良好的安全性和中等的生物利用度。综合计算方法表明，木黄素-7- o -β-d-葡萄糖苷可以作为一种潜在的多功能候选药物，用于治疗乙型肝炎、阿尔茨海默病、癌症、2型糖尿病和其他代谢疾病，以及在液相中占主导地位的非线性光学应用。

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